buta-1,3-diene;chloroethene;prop-2-enoic acid;styrene

C17H21ClO2 — CID 157412222

IUPACbuta-1,3-diene;chloroethene;prop-2-enoic acid;styrene
SMILESC=CC(=O)O.C=CC=C.C=CCl.C=Cc1ccccc1
InChIInChI=1S/C8H8.C4H6.C3H4O2.C2H3Cl/c1-2-8-6-4-3-5-7-8;1-3-4-2;1-2-3(4)5;1-2-3/h2-7H,1H2;3-4H,1-2H2;2H,1H2,(H,4,5);2H,1H2
InChIKeyBOKNUGHPAYJWBX-UHFFFAOYSA-N
MW292.81 g/mol
LogP5.31
Rot. Bonds3

About buta-1,3-diene;chloroethene;prop-2-enoic acid;styrene

buta-1,3-diene;chloroethene;prop-2-enoic acid;styrene (PubChem CID 157412222) has the molecular formula C17H21ClO2 and a molecular weight of 292.81 g/mol. Its IUPAC name is buta-1,3-diene;chloroethene;prop-2-enoic acid;styrene.

Molecular Properties

Compound Namebuta-1,3-diene;chloroethene;prop-2-enoic acid;styrene
PubChem CID157412222
Molecular FormulaC17H21ClO2
Molecular Weight292.81 g/mol
Exact Mass292.12
IUPAC Namebuta-1,3-diene;chloroethene;prop-2-enoic acid;styrene
SMILESC=CC(=O)O.C=CC=C.C=CCl.C=Cc1ccccc1
InChIInChI=1S/C8H8.C4H6.C3H4O2.C2H3Cl/c1-2-8-6-4-3-5-7-8;1-3-4-2;1-2-3(4)5;1-2-3/h2-7H,1H2;3-4H,1-2H2;2H,1H2,(H,4,5);2H,1H2
InChIKeyBOKNUGHPAYJWBX-UHFFFAOYSA-N
XLogP5.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.81
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene
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buta-1,3-diene;but-3-enoic acid;styrene
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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;chloroethene;prop-2-enoic acid;styrene?
The IUPAC name of buta-1,3-diene;chloroethene;prop-2-enoic acid;styrene (CID 157412222) is buta-1,3-diene;chloroethene;prop-2-enoic acid;styrene.
What is the SMILES notation for buta-1,3-diene;chloroethene;prop-2-enoic acid;styrene?
The canonical SMILES for buta-1,3-diene;chloroethene;prop-2-enoic acid;styrene is C=CC(=O)O.C=CC=C.C=CCl.C=Cc1ccccc1.
What is the InChIKey of buta-1,3-diene;chloroethene;prop-2-enoic acid;styrene?
The InChIKey is BOKNUGHPAYJWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C4H6.C3H4O2.C2H3Cl/c1-2-8-6-4-3-5-7-8;1-3-4-2;1-2-3(4)5;1-2-3/h2-7H,1H2;3-4H,1-2H2;2H,1H2,(H,4,5);2H,1H2.
What are the key properties of buta-1,3-diene;chloroethene;prop-2-enoic acid;styrene?
buta-1,3-diene;chloroethene;prop-2-enoic acid;styrene has a molecular weight of 292.81 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;chloroethene;prop-2-enoic acid;styrene is sourced from PubChem (CID 157412222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).